1-(2,2,2-trifluoroethyl)-4H-pyridine-3-carbaldehyde

C8H8F3NO — CID 174764004

IUPAC1-(2,2,2-trifluoroethyl)-4H-pyridine-3-carbaldehyde
SMILESO=CC1=CN(CC(F)(F)F)C=CC1
InChIInChI=1S/C8H8F3NO/c9-8(10,11)6-12-3-1-2-7(4-12)5-13/h1,3-5H,2,6H2
InChIKeyQBSIIHDFXVTJNL-UHFFFAOYSA-N
MW191.15 g/mol
LogP1.85
Rot. Bonds2

About 1-(2,2,2-trifluoroethyl)-4H-pyridine-3-carbaldehyde

1-(2,2,2-trifluoroethyl)-4H-pyridine-3-carbaldehyde (PubChem CID 174764004) has the molecular formula C8H8F3NO and a molecular weight of 191.15 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethyl)-4H-pyridine-3-carbaldehyde.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethyl)-4H-pyridine-3-carbaldehyde
PubChem CID174764004
Molecular FormulaC8H8F3NO
Molecular Weight191.15 g/mol
Exact Mass191.06
IUPAC Name1-(2,2,2-trifluoroethyl)-4H-pyridine-3-carbaldehyde
SMILESO=CC1=CN(CC(F)(F)F)C=CC1
InChIInChI=1S/C8H8F3NO/c9-8(10,11)6-12-3-1-2-7(4-12)5-13/h1,3-5H,2,6H2
InChIKeyQBSIIHDFXVTJNL-UHFFFAOYSA-N
XLogP1.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.15
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethyl)-4H-pyridine-3-carbaldehyde?
The IUPAC name of 1-(2,2,2-trifluoroethyl)-4H-pyridine-3-carbaldehyde (CID 174764004) is 1-(2,2,2-trifluoroethyl)-4H-pyridine-3-carbaldehyde.
What is the SMILES notation for 1-(2,2,2-trifluoroethyl)-4H-pyridine-3-carbaldehyde?
The canonical SMILES for 1-(2,2,2-trifluoroethyl)-4H-pyridine-3-carbaldehyde is O=CC1=CN(CC(F)(F)F)C=CC1.
What is the InChIKey of 1-(2,2,2-trifluoroethyl)-4H-pyridine-3-carbaldehyde?
The InChIKey is QBSIIHDFXVTJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO/c9-8(10,11)6-12-3-1-2-7(4-12)5-13/h1,3-5H,2,6H2.
What are the key properties of 1-(2,2,2-trifluoroethyl)-4H-pyridine-3-carbaldehyde?
1-(2,2,2-trifluoroethyl)-4H-pyridine-3-carbaldehyde has a molecular weight of 191.15 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethyl)-4H-pyridine-3-carbaldehyde is sourced from PubChem (CID 174764004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).